Computational predictions in organometallic catalysis: are we nearly there yet?

When: 14 July 2021, 15:00 GMT

Computational studies of homogeneous catalysis play an increasingly important role in furthering (and changing) our understanding of catalytic cycles and can help to guide the discovery and evaluation of new catalysts. While a truly “rational design” process remains out of reach, detailed mechanistic information from both experiment and computation can be combined successfully with suitable parameters characterising catalysts and substrates to predict outcomes and guide screening (Acc. Chem. Res. 2021, 54, 837-848). Rather than pursuing a purely computational solution of in silico catalyst design and evaluation, an iterative process of mechanistic study, data analysis, prediction and experimentation can accommodate complicated mechanistic manifolds and lead to useful predictions for the discovery and design of suitable catalysts. I will use examples drawn from our recent work, including our development of a reactivity database, to illustrate this approach and discuss why organometallic catalysis is such a challenging yet rewarding area for prediction. 

Website: https://feygroupchem.wordpress.com/

Natalie Fey photo

Dr Natalie Fey is a Senior Lecturer in Chemistry at the University of Bristol, as well as the Programme Director for Bristol’s Chemistry with Scientific Computing programmes and the Deputy Director for Bristol Scientific Computing. After obtaining her PhD from Keele University and postdoctoral projects at the Universities of Warwick and Bristol, Natalie was awarded an EPSRC Advanced Research Fellowship. She was appointed to a temporary lectureship in made permanent in 2017 and promoted to Senior Lecturer in 2018.

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